Try beta.chemspider
N,N-Dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine
CC(c1ccccc1)(c2ccccn2)OCCN(C)C
InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
HCFDWZZGGLSKEP-UHFFFAOYSA-N
CSID:3050, http://www.chemspider.com/Chemical-Structure.3050.html (accessed 06:29, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.45 (Adapted Stein & Brown method) Melting Pt (deg C): 118.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 139 @ 0.5 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1748 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13420 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.787E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -9.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1442 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9339 (months ) Biowin4 (Primary Survey Model) : 2.9926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0326 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0166 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0117 Pa (8.78E-005 mm Hg) Log Koa (Koawin est ): 11.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000256 Octanol/air (Koa) model: 0.219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00917 Mackay model : 0.0201 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.5260 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.274E+004 Log Koc: 4.105 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.126 (BCF = 13.36) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 6.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.497E+008 hours (6.238E+006 days) Half-Life from Model Lake : 1.633E+009 hours (6.806E+007 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.9e-005 2.3 1000 Water 16.4 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 2.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight